1-[(2-fluorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 408810
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1ccnc2c1cccc2)C)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C21H18FN5O/c1-26(12-15-10-11-23-19-9-5-3-7-17(15)19)21(28)20-14-27(25-24-20)13-16-6-2-4-8-18(16)22/h2-11,14H,12-13H2,1H3
• InChIKey: QNMOKEKFNOXILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-(4-quinolinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4217746
• LogD (pH = 7.4): 3.4529617
• Log P: 3.4533756
• 摩尔折射率: 115.1811 cm^3
• 极化性: 39.993572 Å^3
• 极化表面积: 63.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.1
• 极化表面积: 63.91 Å^2